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I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for CH2CHCH2CH2Cl (1-Butene, 4-chloro-)

Other names
1-Butene, 4-chloro-; 4-chlorobut-1-ene;
INChI
InChI=1/C4H7Cl/c1-2-3-4-5/h2H,1,3-4H2

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Energies
Entropies
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation      
Energy 0K   195  
Energy 298.15K   168  
Atomization Enthalpy 298.15K x162x
Atomization Enthalpy 0K  168 
Entropy (298.15K) entropy  164 
Entropy at any temperature   164  
Integrated Heat Capacity integrated heat capacity  164 
Heat Capacity (Cp) Heat capacity  164 
Nuclear Repulsion Energy   183  
HOMO-LUMO Energies HOMO energies   176  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  164  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  173 
Rotational Constants rotational constants  178 
Point Group  179 
Vibrations Vibrational Frequencies vibrations  177 
Vibrational Intensities  176 
Zero-point energies  177 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   148  
Dipole dipole  151 
Quadrupole quadrupole  146 
Polarizability polarizability  132 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1